Receptor
PDB id Resolution Class Description Source Keywords
6H59 1.8 Å EC: 2.7.8.11 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PHOSPHATIDYL PHOSPHATE SYNTHASE (PGSA1) WITH CDP-DAG BOUND MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) PHOSPHOTRANSFERASE GLYCEROPHOSPHOLIPID METABOLISM METAL BIPROTEIN MEMBRANE PROTEIN TRANSFERASE
Ref.: STRUCTURE OFMYCOBACTERIUM TUBERCULOSISPHOSPHATIDYLI PHOSPHATE SYNTHASE REVEALS MECHANISM OF SUBSTRATE B AND METAL CATALYSIS. COMMUN BIOL V. 2 175 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:301;
B:303;
B:302;
A:302;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
SO4 B:301;
A:306;
A:303;
A:304;
A:318;
B:305;
B:304;
A:307;
A:305;
B:306;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
OLB B:309;
A:310;
A:316;
A:312;
B:308;
B:314;
A:311;
A:313;
A:317;
B:311;
B:312;
B:310;
A:315;
A:314;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
356.54 C21 H40 O4 CCCCC...
PGE A:308;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
FQT A:309;
B:307;
 Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.114;
Atoms found LESS than expected: % Diff = 0.114;
 submit data
675.557 C24 H43 N3 O15 P2 CCCCC...
1PE B:313;
 Invalid;
 none;
 submit data
238.278 C10 H22 O6 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6H59 1.8 Å EC: 2.7.8.11 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PHOSPHATIDYL PHOSPHATE SYNTHASE (PGSA1) WITH CDP-DAG BOUND MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) PHOSPHOTRANSFERASE GLYCEROPHOSPHOLIPID METABOLISM METAL BIPROTEIN MEMBRANE PROTEIN TRANSFERASE
Ref.: STRUCTURE OFMYCOBACTERIUM TUBERCULOSISPHOSPHATIDYLI PHOSPHATE SYNTHASE REVEALS MECHANISM OF SUBSTRATE B AND METAL CATALYSIS. COMMUN BIOL V. 2 175 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6H59 - FQT C24 H43 N3 O15 P2 CCCCCC(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6H59 - FQT C24 H43 N3 O15 P2 CCCCCC(=O)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 6WMV - C5P C9 H14 N3 O8 P C1=CN(C(=O....
2 6H59 - FQT C24 H43 N3 O15 P2 CCCCCC(=O)....
3 4O6M - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 4O6N - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FQT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FQT 1 1
2 PIF 0.409091 0.604938
Similar Ligands (3D)
Ligand no: 1; Ligand: FQT; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6H59; Ligand: FQT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6h59.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6H59; Ligand: FQT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6h59.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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